3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine

C11H21F2NS — CID 141321218

IUPAC3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine
SMILESCNCCC(C)SC1CCC(F)(F)CC1
InChIInChI=1S/C11H21F2NS/c1-9(5-8-14-2)15-10-3-6-11(12,13)7-4-10/h9-10,14H,3-8H2,1-2H3
InChIKeyRJFBAPGYULEDPW-UHFFFAOYSA-N
MW237.36 g/mol
LogP3.30
Rot. Bonds5

About 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine

3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine (PubChem CID 141321218) has the molecular formula C11H21F2NS and a molecular weight of 237.36 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine
PubChem CID141321218
Molecular FormulaC11H21F2NS
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC Name3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine
SMILESCNCCC(C)SC1CCC(F)(F)CC1
InChIInChI=1S/C11H21F2NS/c1-9(5-8-14-2)15-10-3-6-11(12,13)7-4-10/h9-10,14H,3-8H2,1-2H3
InChIKeyRJFBAPGYULEDPW-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine?
The IUPAC name of 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine (CID 141321218) is 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine is CNCCC(C)SC1CCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine?
The InChIKey is RJFBAPGYULEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NS/c1-9(5-8-14-2)15-10-3-6-11(12,13)7-4-10/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine?
3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine has a molecular weight of 237.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)sulfanyl-N-methylbutan-1-amine is sourced from PubChem (CID 141321218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).